(3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

C21H22O11 — CID 163047816

About (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

(3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (PubChem CID 163047816) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 163047816
• Molecular Formula: C21H22O11
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.12
• IUPAC Name: (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)OC[C@@H]1c1ccc(O)cc1O
• InChI: InChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2/t9-,13-,17-,19+,20-,21+/m1/s1
• InChIKey: CGRZFWSCUINYCK-KDHATQLCSA-N
• XLogP: -0.62
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (CID 163047816) is (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is O=C1c2c(cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)OC[C@@H]1c1ccc(O)cc1O.

What is the InChIKey of (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

The InChIKey is CGRZFWSCUINYCK-KDHATQLCSA-N. The full InChI is InChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2/t9-,13-,17-,19+,20-,21+/m1/s1.

What are the key properties of (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

(3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one has a molecular weight of 450.40 g/mol, XLogP of -0.62, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163047816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).